CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194736_t0 (2537369)

Formula C₂₄H₁₅BrFN₃O₆

MW 540.3

InChIKey XAJKKLAQQSQQGN-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.5

logP 5.5502

PSA 125.37

MR 134.28

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -106.58063

PM7_Total_Energy_ev -6164.88514

PM7_Electronic_Energy_ev -53395.6512

PM7_Dipole_Debye 6.94123

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.534

PM7_LUMO_Energy_ev -1.503

PM7_COSMO_Area_square_ang 423.23

PM7_COSMO_Volue_cubic_ang 533.17

PM7_Electron_Affinity_ev 1.503

PM7_Ionization_Energy_ev 9.534

PM7_Energy_Gap_ev 8.031

PM7_Global_Hardness_ev 4.0155

PM7_Global_Softness_ev 0.24903498941601296

PM7_Chemical_Potential_ev -5.5185

PM7_Electronigativity_ev 5.5185

PM7_Back_Donation_Energy_ev -1.003875

PM7_Electrophilicity_ev 3.792036141202839

OPENEYE_Name (5~{E})-5-[[5-bromo-2-[(3-nitrophenyl)methoxy]phenyl]methylene]-1-(4-fluorophenyl)hexahydropyrimidine-2,4,6-trione

SMILES c1cc(cc(c1)[N+](=O)[O-])COc2ccc(cc2C=C3C(=O)NC(=O)N(C3=O)c4ccc(cc4)F)Br

Canonical_SMILES Brc1ccc(c(c1)/C=C/1C(=O)NC(=O)N(C1=O)c1ccc(cc1)F)OCc1cccc(c1)[N](=O)O

InChI 1/C24H15BrFN3O6/c25-16-4-9-21(35-13-14-2-1-3-19(10-14)29(33)34)15(11-16)12-20-22(30)27-24(32)28(23(20)31)18-7-5-17(26)6-8-18/h1-12H,13H2,(H,27,30,32)/f/h27H

InChI_3D 1S/C24H16BrFN3O6/c25-16-4-9-21(35-13-14-2-1-3-19(10-14)29(33)34)15(11-16)12-20-22(30)27-24(32)28(23(20)31)18-7-5-17(26)6-8-18/h1-12H,13H2,(H,33,34)(H,27,30,32)/b20-12+

AuxInfo 1/1/N:1,2,5,9,7,8,3,4,6,11,10,23,24,13,12,18,17,14,15,19,16,20,21,22,35,34,25,26,27,29,30,31,28,32,33/E:(5,6)(7,8)(33,34)/F:m/E:m/CRV:29.5/rA:50nCCCCCCCCCCCCCCCCCCCCCCCCNNN+O-OOOOOFBrHHHHHHHHHHHHHHH/rB:d1;;;s1;;d3;s4;d6;;;s10;s2d11;s3d4;d5s11;s6d12;s7d8;s9d10;;s19;s19;;s12w19;s13;s20s22;s14s21s22;s15;s27;d20;d21;d22;d27;s16s24;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s24;s24;s25;/rC:-6.7095,-2.1355,0;-5.8427,-1.6368,0;3.4654,.0001,0;2.5958,-1.5012,0;-6.7082,-3.1407,0;-4.1171,.3668,0;4.3353,-.5037,0;3.4657,-2.005,0;-4.1199,1.372,0;-2.3849,1.3769,0;-4.9732,-3.1383,0;-2.3821,.3717,0;-4.9746,-2.1331,0;2.6001,-.5012,0;-5.84,-3.6472,0;-3.2482,-.1282,0;4.3398,-1.5088,0;-3.2539,1.8821,0;;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-.8653,-.5012,0;-4.1099,-1.6307,0;.8674,1.5126,0;1.7348,0,0;-5.8386,-4.6472,0;-6.7039,-5.1484,0;-.8675,1.5026,0;.8674,-1.4976,0;2.6023,1.5026,0;-4.9719,-5.146,0;-3.2453,-1.1282,0;5.2051,-2.01,0;-3.2567,2.8821,0;-7.1425,-1.8855,0;-5.8434,-1.1368,0;3.4654,.5001,0;2.1621,-1.75,0;-7.1416,-3.3901,0;-4.549,.1149,0;4.7679,-.253,0;3.4635,-2.505,0;-4.5544,1.6195,0;-1.9519,1.6269,0;-4.5391,-3.3865,0;-.8646,-1.0012,0;-3.8587,-2.063,0;-4.3612,-1.1984,0;.8674,2.0126,0;

Duplicates CHEMBL5194736_t0;CHEMBL5194736_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194736_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194736_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194736_t0.sdf

Formula	C₂₄H₁₅BrFN₃O₆
MW	540.3
InChIKey	XAJKKLAQQSQQGN-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.5
logP	5.5502
PSA	125.37
MR	134.28
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-106.58063
PM7_Total_Energy_ev	-6164.88514
PM7_Electronic_Energy_ev	-53395.6512
PM7_Dipole_Debye	6.94123
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.534
PM7_LUMO_Energy_ev	-1.503
PM7_COSMO_Area_square_ang	423.23
PM7_COSMO_Volue_cubic_ang	533.17
PM7_Electron_Affinity_ev	1.503
PM7_Ionization_Energy_ev	9.534
PM7_Energy_Gap_ev	8.031
PM7_Global_Hardness_ev	4.0155
PM7_Global_Softness_ev	0.24903498941601296
PM7_Chemical_Potential_ev	-5.5185
PM7_Electronigativity_ev	5.5185
PM7_Back_Donation_Energy_ev	-1.003875
PM7_Electrophilicity_ev	3.792036141202839
OPENEYE_Name	(5~{E})-5-[[5-bromo-2-[(3-nitrophenyl)methoxy]phenyl]methylene]-1-(4-fluorophenyl)hexahydropyrimidine-2,4,6-trione
SMILES	c1cc(cc(c1)[N+](=O)[O-])COc2ccc(cc2C=C3C(=O)NC(=O)N(C3=O)c4ccc(cc4)F)Br
Canonical_SMILES	Brc1ccc(c(c1)/C=C/1C(=O)NC(=O)N(C1=O)c1ccc(cc1)F)OCc1cccc(c1)[N](=O)O
InChI	1/C24H15BrFN3O6/c25-16-4-9-21(35-13-14-2-1-3-19(10-14)29(33)34)15(11-16)12-20-22(30)27-24(32)28(23(20)31)18-7-5-17(26)6-8-18/h1-12H,13H2,(H,27,30,32)/f/h27H
InChI_3D	1S/C24H16BrFN3O6/c25-16-4-9-21(35-13-14-2-1-3-19(10-14)29(33)34)15(11-16)12-20-22(30)27-24(32)28(23(20)31)18-7-5-17(26)6-8-18/h1-12H,13H2,(H,33,34)(H,27,30,32)/b20-12+
AuxInfo	1/1/N:1,2,5,9,7,8,3,4,6,11,10,23,24,13,12,18,17,14,15,19,16,20,21,22,35,34,25,26,27,29,30,31,28,32,33/E:(5,6)(7,8)(33,34)/F:m/E:m/CRV:29.5/rA:50nCCCCCCCCCCCCCCCCCCCCCCCCNNN+O-OOOOOFBrHHHHHHHHHHHHHHH/rB:d1;;;s1;;d3;s4;d6;;;s10;s2d11;s3d4;d5s11;s6d12;s7d8;s9d10;;s19;s19;;s12w19;s13;s20s22;s14s21s22;s15;s27;d20;d21;d22;d27;s16s24;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s24;s24;s25;/rC:-6.7095,-2.1355,0;-5.8427,-1.6368,0;3.4654,.0001,0;2.5958,-1.5012,0;-6.7082,-3.1407,0;-4.1171,.3668,0;4.3353,-.5037,0;3.4657,-2.005,0;-4.1199,1.372,0;-2.3849,1.3769,0;-4.9732,-3.1383,0;-2.3821,.3717,0;-4.9746,-2.1331,0;2.6001,-.5012,0;-5.84,-3.6472,0;-3.2482,-.1282,0;4.3398,-1.5088,0;-3.2539,1.8821,0;;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-.8653,-.5012,0;-4.1099,-1.6307,0;.8674,1.5126,0;1.7348,0,0;-5.8386,-4.6472,0;-6.7039,-5.1484,0;-.8675,1.5026,0;.8674,-1.4976,0;2.6023,1.5026,0;-4.9719,-5.146,0;-3.2453,-1.1282,0;5.2051,-2.01,0;-3.2567,2.8821,0;-7.1425,-1.8855,0;-5.8434,-1.1368,0;3.4654,.5001,0;2.1621,-1.75,0;-7.1416,-3.3901,0;-4.549,.1149,0;4.7679,-.253,0;3.4635,-2.505,0;-4.5544,1.6195,0;-1.9519,1.6269,0;-4.5391,-3.3865,0;-.8646,-1.0012,0;-3.8587,-2.063,0;-4.3612,-1.1984,0;.8674,2.0126,0;
Duplicates	CHEMBL5194736_t0;CHEMBL5194736_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194736_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194736_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194736_t0.sdf